2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol

C28H38O4S2 — CID 139902109

IUPAC2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol
SMILESCCc1ccc2c(OCCCCSCCO)c3ccccc3c(OCCCCSCCO)c2c1
InChIInChI=1S/C28H38O4S2/c1-2-22-11-12-25-26(21-22)28(32-16-6-8-18-34-20-14-30)24-10-4-3-9-23(24)27(25)31-15-5-7-17-33-19-13-29/h3-4,9-12,21,29-30H,2,5-8,13-20H2,1H3
InChIKeyWCGPOEUXPSIYLG-UHFFFAOYSA-N
MW502.74 g/mol
LogP6.32
Rot. Bonds17

About 2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol

2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol (PubChem CID 139902109) has the molecular formula C28H38O4S2 and a molecular weight of 502.74 g/mol. Its IUPAC name is 2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol
PubChem CID139902109
Molecular FormulaC28H38O4S2
Molecular Weight502.74 g/mol
Exact Mass502.22
IUPAC Name2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol
SMILESCCc1ccc2c(OCCCCSCCO)c3ccccc3c(OCCCCSCCO)c2c1
InChIInChI=1S/C28H38O4S2/c1-2-22-11-12-25-26(21-22)28(32-16-6-8-18-34-20-14-30)24-10-4-3-9-23(24)27(25)31-15-5-7-17-33-19-13-29/h3-4,9-12,21,29-30H,2,5-8,13-20H2,1H3
InChIKeyWCGPOEUXPSIYLG-UHFFFAOYSA-N
XLogP6.32
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
9,10-bis(decylsulfanylmethoxy)-2-ethylanthracene
CID 139902062
2-ethyl-9,10-bis(propylsulfanylmethoxy)anthracene
CID 139902124
2-[2-[10-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3-dimethylanthracen-9-yl]oxyethylsulfanyl]ethanol
CID 139902125
2-ethyl-9,10-bis(ethylsulfanylmethoxy)anthracene
CID 139902073
9,10-bis(6-ethylsulfanylhexoxy)anthracene
CID 139902059
2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
CID 139902066
9,10-bis(3-hexylsulfanylpropoxy)anthracene
CID 139901998
2-ethyl-9,10-bis[(4-ethylphenyl)methoxy]anthracene
CID 158794171
2-(chloromethyl)-9,10-di(heptadecoxy)anthracene
CID 139929989
2-(chloromethyl)-9,10-di(undecoxy)anthracene
CID 139929951
3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol
CID 153326325

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol?
The IUPAC name of 2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol (CID 139902109) is 2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol.
What is the SMILES notation for 2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol?
The canonical SMILES for 2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol is CCc1ccc2c(OCCCCSCCO)c3ccccc3c(OCCCCSCCO)c2c1.
What is the InChIKey of 2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol?
The InChIKey is WCGPOEUXPSIYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4S2/c1-2-22-11-12-25-26(21-22)28(32-16-6-8-18-34-20-14-30)24-10-4-3-9-23(24)27(25)31-15-5-7-17-33-19-13-29/h3-4,9-12,21,29-30H,2,5-8,13-20H2,1H3.
What are the key properties of 2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol?
2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol has a molecular weight of 502.74 g/mol, XLogP of 6.32, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol is sourced from PubChem (CID 139902109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).